REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xg0_1_4 DATA FIRST_RESID 3 DATA SEQUENCE EGIHPKLVPA RIICGCGNVI ETYSTKPEIY VEVCSKCHPF YTGQQRFVDT DATA SEQUENCE EGRVER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.696 176.600 0.160 0.000 1.382 3 E CA 0.000 56.540 56.400 0.233 0.000 0.976 3 E CB 0.000 29.859 29.700 0.265 0.000 0.812 4 G N -0.393 108.528 108.800 0.202 0.000 3.675 4 G HA2 0.041 4.001 3.960 0.000 0.000 0.206 4 G HA3 0.041 4.001 3.960 0.000 0.000 0.206 4 G C -0.455 174.505 174.900 0.100 0.000 1.086 4 G CA 0.178 45.341 45.100 0.105 0.000 0.894 4 G HN 0.857 nan 8.290 nan 0.000 0.412 5 I N 0.139 120.819 120.570 0.183 0.000 2.761 5 I HA 0.495 4.665 4.170 0.000 0.000 0.321 5 I C -0.531 175.695 176.117 0.182 0.000 1.493 5 I CA -1.453 59.921 61.300 0.123 0.000 0.792 5 I CB -0.034 38.008 38.000 0.071 0.000 2.059 5 I HN 0.401 nan 8.210 nan 0.000 0.582 6 H N -0.166 118.905 119.070 0.001 0.000 2.771 6 H HA 0.759 5.315 4.556 0.000 0.000 0.367 6 H C -2.668 172.662 175.328 0.003 0.000 1.172 6 H CA -2.184 53.865 56.048 0.002 0.000 1.186 6 H CB 0.102 29.864 29.762 0.001 0.000 1.790 6 H HN 0.113 nan 8.280 nan 0.000 0.556 7 P HA -0.096 nan 4.420 nan 0.000 0.264 7 P C -0.262 176.979 177.300 -0.097 0.000 1.156 7 P CA 0.317 63.406 63.100 -0.018 0.000 0.756 7 P CB 0.905 32.623 31.700 0.029 0.000 0.764 8 K N 2.491 122.848 120.400 -0.070 0.000 2.297 8 K HA 0.353 4.673 4.320 0.000 0.000 0.286 8 K C -0.450 176.129 176.600 -0.035 0.000 1.053 8 K CA -0.900 55.344 56.287 -0.072 0.000 0.940 8 K CB 0.637 33.108 32.500 -0.048 0.000 1.019 8 K HN 0.213 nan 8.250 nan 0.000 0.475 9 L N 4.556 125.760 121.223 -0.030 0.000 2.312 9 L HA 0.402 4.742 4.340 0.000 0.000 0.281 9 L C -0.754 176.149 176.870 0.056 0.000 1.070 9 L CA -0.219 54.633 54.840 0.021 0.000 0.805 9 L CB 1.576 43.645 42.059 0.017 0.000 1.174 9 L HN 0.710 nan 8.230 nan 0.000 0.434 10 V N 2.090 122.060 119.914 0.094 0.000 3.242 10 V HA 0.666 4.786 4.120 0.000 0.000 0.298 10 V C -2.834 173.304 176.094 0.072 0.000 1.352 10 V CA -1.707 60.652 62.300 0.098 0.000 1.052 10 V CB 1.736 33.576 31.823 0.028 0.000 1.101 10 V HN 0.685 nan 8.190 nan 0.000 0.446 11 P HA 0.543 nan 4.420 nan 0.000 0.271 11 P C -0.524 176.647 177.300 -0.215 0.000 1.220 11 P CA 0.441 63.314 63.100 -0.378 0.000 0.768 11 P CB 1.493 32.926 31.700 -0.445 0.000 0.848 12 A N 4.344 127.036 122.820 -0.214 0.000 2.532 12 A HA 0.791 5.111 4.320 0.000 0.000 0.290 12 A C -0.575 176.948 177.584 -0.102 0.000 1.143 12 A CA -0.902 51.066 52.037 -0.115 0.000 0.728 12 A CB 1.692 20.656 19.000 -0.060 0.000 1.317 12 A HN 0.490 nan 8.150 nan 0.000 0.414 13 R N -0.346 120.117 120.500 -0.062 0.000 2.740 13 R HA 0.642 4.982 4.340 0.000 0.000 0.282 13 R C -1.585 174.706 176.300 -0.016 0.000 0.969 13 R CA -0.684 55.392 56.100 -0.041 0.000 0.918 13 R CB 1.756 32.034 30.300 -0.036 0.000 1.175 13 R HN 0.515 nan 8.270 nan 0.000 0.464 14 I N 2.444 123.012 120.570 -0.004 0.000 2.437 14 I HA 0.304 4.474 4.170 0.000 0.000 0.298 14 I C 0.220 176.351 176.117 0.024 0.000 0.984 14 I CA -0.314 60.994 61.300 0.014 0.000 1.214 14 I CB 1.496 39.505 38.000 0.016 0.000 1.365 14 I HN 0.502 nan 8.210 nan 0.000 0.469 15 I N 4.964 125.560 120.570 0.044 0.000 2.779 15 I HA 0.219 4.389 4.170 0.000 0.000 0.294 15 I C -0.413 175.731 176.117 0.044 0.000 1.241 15 I CA -0.311 61.021 61.300 0.052 0.000 1.069 15 I CB 0.314 38.371 38.000 0.094 0.000 1.772 15 I HN 0.510 nan 8.210 nan 0.000 0.582 16 C N 2.079 121.396 119.300 0.028 0.000 2.692 16 C HA 0.027 4.487 4.460 0.000 0.000 0.409 16 C C 2.184 177.178 174.990 0.007 0.000 1.284 16 C CA 0.343 59.373 59.018 0.019 0.000 1.909 16 C CB 0.353 28.102 27.740 0.014 0.000 2.713 16 C HN 0.902 nan 8.230 nan 0.000 0.649 17 G N 0.476 109.275 108.800 -0.001 0.000 2.464 17 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 17 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 17 G C 1.348 176.238 174.900 -0.016 0.000 1.138 17 G CA 1.124 46.215 45.100 -0.015 0.000 0.793 17 G HN 0.983 nan 8.290 nan 0.000 0.539 18 C N -0.918 118.375 119.300 -0.012 0.000 2.539 18 C HA 0.561 5.021 4.460 0.000 0.000 0.271 18 C C 2.228 177.214 174.990 -0.007 0.000 1.412 18 C CA -0.039 58.971 59.018 -0.012 0.000 1.729 18 C CB -0.776 26.957 27.740 -0.011 0.000 1.739 18 C HN 0.947 nan 8.230 nan 0.000 0.570 19 G N 0.598 109.395 108.800 -0.004 0.000 2.278 19 G HA2 -0.220 3.740 3.960 0.000 0.000 0.210 19 G HA3 -0.220 3.740 3.960 0.000 0.000 0.210 19 G C 0.068 174.971 174.900 0.004 0.000 1.000 19 G CA 0.116 45.215 45.100 -0.002 0.000 0.635 19 G HN 0.543 nan 8.290 nan 0.000 0.495 20 N N 0.257 118.961 118.700 0.006 0.000 2.307 20 N HA 0.331 5.071 4.740 0.000 0.000 0.230 20 N C 0.300 175.816 175.510 0.011 0.000 1.297 20 N CA 1.121 54.177 53.050 0.010 0.000 0.884 20 N CB 1.055 39.549 38.487 0.013 0.000 1.115 20 N HN 0.394 nan 8.380 nan 0.000 0.436 21 V N 3.497 123.417 119.914 0.009 0.000 2.637 21 V HA 0.245 4.365 4.120 0.000 0.000 0.296 21 V C 0.492 176.588 176.094 0.003 0.000 1.118 21 V CA -0.426 61.878 62.300 0.008 0.000 1.230 21 V CB -0.291 31.535 31.823 0.004 0.000 1.360 21 V HN 0.504 nan 8.190 nan 0.000 0.620 22 I N 1.508 122.083 120.570 0.007 0.000 3.094 22 I HA 0.033 4.203 4.170 0.000 0.000 0.291 22 I C 0.495 176.608 176.117 -0.007 0.000 1.250 22 I CA 0.944 62.248 61.300 0.006 0.000 1.401 22 I CB 0.386 38.395 38.000 0.015 0.000 1.343 22 I HN 0.477 nan 8.210 nan 0.000 0.599 23 E N 3.120 123.312 120.200 -0.013 0.000 2.275 23 E HA 0.568 4.918 4.350 0.000 0.000 0.270 23 E C -1.012 175.560 176.600 -0.046 0.000 0.882 23 E CA -0.535 55.837 56.400 -0.048 0.000 0.758 23 E CB 2.282 31.943 29.700 -0.065 0.000 1.195 23 E HN 0.620 nan 8.360 nan 0.000 0.419 24 T N 0.349 114.849 114.554 -0.089 0.000 2.628 24 T HA 0.371 4.721 4.350 0.000 0.000 0.274 24 T C -1.643 172.948 174.700 -0.182 0.000 1.154 24 T CA -0.760 61.337 62.100 -0.006 0.000 1.144 24 T CB 0.261 69.207 68.868 0.129 0.000 1.734 24 T HN 0.326 nan 8.240 nan 0.000 0.449 25 Y N 0.410 120.712 120.300 0.003 0.000 2.512 25 Y HA 0.735 5.285 4.550 0.000 0.000 0.348 25 Y C 0.871 176.771 175.900 0.000 0.000 0.990 25 Y CA -0.268 57.832 58.100 -0.000 0.000 1.033 25 Y CB 2.342 40.802 38.460 -0.001 0.000 1.259 25 Y HN 0.877 nan 8.280 nan 0.000 0.461 26 S N -0.848 114.938 115.700 0.144 0.000 7.171 26 S HA 0.101 4.571 4.470 0.000 0.000 0.054 26 S C 0.233 174.860 174.600 0.045 0.000 1.447 26 S CA 0.421 58.669 58.200 0.081 0.000 1.096 26 S CB -0.039 63.196 63.200 0.058 0.000 1.278 26 S HN 0.829 nan 8.310 nan 0.000 0.541 27 T N 1.085 115.652 114.554 0.022 0.000 2.560 27 T HA 0.526 4.876 4.350 0.000 0.000 0.208 27 T C -1.108 173.583 174.700 -0.014 0.000 0.757 27 T CA -0.269 61.833 62.100 0.003 0.000 1.366 27 T CB 0.034 68.901 68.868 -0.003 0.000 1.689 27 T HN 0.818 nan 8.240 nan 0.000 0.447 28 K N 2.194 122.579 120.400 -0.025 0.000 2.322 28 K HA 0.338 4.658 4.320 0.000 0.000 0.283 28 K C -2.320 174.254 176.600 -0.043 0.000 1.042 28 K CA -1.443 54.822 56.287 -0.037 0.000 0.958 28 K CB 0.760 33.233 32.500 -0.045 0.000 0.984 28 K HN 0.082 nan 8.250 nan 0.000 0.473 29 P HA -0.139 nan 4.420 nan 0.000 0.227 29 P C -0.465 176.808 177.300 -0.045 0.000 1.145 29 P CA 0.924 63.996 63.100 -0.046 0.000 0.769 29 P CB 0.096 31.767 31.700 -0.049 0.000 0.769 30 E N 0.517 120.677 120.200 -0.066 0.000 1.909 30 E HA 0.014 4.364 4.350 0.000 0.000 0.253 30 E C -0.159 176.376 176.600 -0.109 0.000 1.268 30 E CA 0.461 56.797 56.400 -0.108 0.000 0.999 30 E CB -0.622 28.985 29.700 -0.154 0.000 1.072 30 E HN 0.175 nan 8.360 nan 0.000 0.428 31 I N 2.635 123.180 120.570 -0.042 0.000 2.389 31 I HA 0.087 4.257 4.170 0.000 0.000 0.288 31 I C 0.294 176.506 176.117 0.158 0.000 0.999 31 I CA -0.351 60.961 61.300 0.020 0.000 1.129 31 I CB 1.033 39.052 38.000 0.031 0.000 1.288 31 I HN 0.375 nan 8.210 nan 0.000 0.444 32 Y N 5.298 125.596 120.300 -0.003 0.000 2.746 32 Y HA 0.294 4.844 4.550 0.000 0.000 0.312 32 Y C 0.584 176.483 175.900 -0.002 0.000 1.117 32 Y CA -0.855 57.243 58.100 -0.003 0.000 1.324 32 Y CB 0.832 39.291 38.460 -0.003 0.000 1.173 32 Y HN 0.230 nan 8.280 nan 0.000 0.529 33 V N 1.497 121.495 119.914 0.141 0.000 2.928 33 V HA -0.164 3.956 4.120 0.000 0.000 0.307 33 V C -0.086 176.032 176.094 0.040 0.000 1.105 33 V CA 0.781 63.125 62.300 0.074 0.000 1.223 33 V CB 0.916 32.770 31.823 0.052 0.000 0.930 33 V HN 0.354 nan 8.190 nan 0.000 0.499 34 E N 2.514 122.728 120.200 0.025 0.000 2.224 34 E HA 0.693 5.043 4.350 0.000 0.000 0.265 34 E C -0.661 175.941 176.600 0.004 0.000 0.878 34 E CA -0.189 56.213 56.400 0.003 0.000 0.759 34 E CB 1.786 31.483 29.700 -0.004 0.000 1.164 34 E HN 0.535 nan 8.360 nan 0.000 0.414 35 V N 0.470 120.381 119.914 -0.005 0.000 3.686 35 V HA -0.277 3.843 4.120 0.000 0.000 0.526 35 V C -0.065 176.032 176.094 0.006 0.000 0.682 35 V CA 0.425 62.720 62.300 -0.007 0.000 2.084 35 V CB -0.967 30.849 31.823 -0.012 0.000 2.493 35 V HN 1.006 nan 8.190 nan 0.000 0.515 36 C N 1.222 120.526 119.300 0.007 0.000 3.295 36 C HA 0.647 5.107 4.460 0.000 0.000 0.341 36 C C 1.751 176.761 174.990 0.033 0.000 1.418 36 C CA 0.575 59.605 59.018 0.021 0.000 1.240 36 C CB 1.065 28.817 27.740 0.020 0.000 1.562 36 C HN 2.186 nan 8.230 nan 0.000 0.457 37 S N 1.121 116.849 115.700 0.046 0.000 2.420 37 S HA -0.190 4.280 4.470 0.000 0.000 0.237 37 S C 0.963 175.606 174.600 0.071 0.000 1.023 37 S CA 1.484 59.725 58.200 0.069 0.000 0.991 37 S CB -0.338 62.896 63.200 0.056 0.000 0.792 37 S HN 0.760 nan 8.310 nan 0.000 0.488 38 K N 0.929 121.355 120.400 0.043 0.000 2.449 38 K HA 0.188 4.508 4.320 0.000 0.000 0.237 38 K C -0.707 175.899 176.600 0.010 0.000 1.265 38 K CA 0.025 56.334 56.287 0.035 0.000 1.193 38 K CB -0.716 31.800 32.500 0.026 0.000 1.515 38 K HN 0.459 nan 8.250 nan 0.000 0.259 39 C N 3.533 122.829 119.300 -0.006 0.000 3.367 39 C HA 0.325 4.785 4.460 0.000 0.000 0.314 39 C C -1.463 173.330 174.990 -0.328 0.000 2.460 39 C CA -0.520 58.422 59.018 -0.127 0.000 1.352 39 C CB -0.709 26.933 27.740 -0.163 0.000 2.457 39 C HN 0.751 nan 8.230 nan 0.000 0.531 40 H N 0.888 119.996 119.070 0.065 0.000 3.003 40 H HA 0.544 5.100 4.556 0.000 0.000 0.327 40 H C -2.633 172.739 175.328 0.073 0.000 1.353 40 H CA -0.285 55.806 56.048 0.072 0.000 1.142 40 H CB 1.670 31.457 29.762 0.043 0.000 1.864 40 H HN 0.358 nan 8.280 nan 0.000 0.529 41 P HA 0.362 nan 4.420 nan 0.000 0.192 41 P C -1.271 176.149 177.300 0.201 0.000 1.858 41 P CA -0.187 63.081 63.100 0.279 0.000 1.309 41 P CB 0.378 32.140 31.700 0.105 0.000 1.590 42 F N 1.671 121.721 119.950 0.167 0.000 2.535 42 F HA 0.504 5.031 4.527 0.000 0.000 0.367 42 F C 1.501 177.443 175.800 0.237 0.000 1.096 42 F CA -0.026 58.060 58.000 0.144 0.000 1.088 42 F CB 0.742 39.799 39.000 0.096 0.000 1.387 42 F HN 0.296 nan 8.300 nan 0.000 0.494 43 Y N -0.172 120.547 120.300 0.699 0.000 2.858 43 Y HA -0.357 4.193 4.550 0.000 0.000 0.468 43 Y C 0.337 176.358 175.900 0.201 0.000 1.196 43 Y CA 1.337 59.641 58.100 0.340 0.000 2.564 43 Y CB -1.886 36.682 38.460 0.180 0.000 1.203 43 Y HN 0.886 nan 8.280 nan 0.000 0.621 44 T N -0.241 114.662 114.554 0.582 0.000 0.541 44 T HA 0.205 4.555 4.350 0.000 0.000 0.774 44 T C 0.399 175.298 174.700 0.332 0.000 0.992 44 T CA 1.222 63.508 62.100 0.311 0.000 4.077 44 T CB -1.359 67.606 68.868 0.161 0.000 2.303 44 T HN 1.690 nan 8.240 nan 0.000 0.398 45 G N 1.089 109.988 108.800 0.165 0.000 2.939 45 G HA2 0.364 4.324 3.960 0.000 0.000 0.257 45 G HA3 0.364 4.324 3.960 0.000 0.000 0.257 45 G C -0.012 174.963 174.900 0.126 0.000 1.259 45 G CA 0.906 46.081 45.100 0.125 0.000 0.928 45 G HN 1.268 nan 8.290 nan 0.000 0.615 46 Q N -2.164 117.684 119.800 0.080 0.000 3.107 46 Q HA 0.285 4.625 4.340 0.000 0.000 0.319 46 Q C -0.709 175.307 176.000 0.026 0.000 0.868 46 Q CA -0.492 55.344 55.803 0.054 0.000 0.825 46 Q CB 0.191 28.976 28.738 0.079 0.000 1.553 46 Q HN 1.380 nan 8.270 nan 0.000 0.489 47 Q N 0.473 120.285 119.800 0.019 0.000 2.355 47 Q HA -0.306 4.034 4.340 0.000 0.000 0.060 47 Q C -0.791 175.198 176.000 -0.017 0.000 1.453 47 Q CA 1.323 57.136 55.803 0.016 0.000 0.212 47 Q CB -0.365 28.394 28.738 0.035 0.000 3.945 47 Q HN 1.055 nan 8.270 nan 0.000 0.313 48 R N 0.256 120.763 120.500 0.013 0.000 2.405 48 R HA 0.061 4.401 4.340 0.000 0.000 0.314 48 R C -1.858 174.480 176.300 0.064 0.000 1.020 48 R CA 0.553 56.660 56.100 0.012 0.000 0.588 48 R CB -1.159 29.112 30.300 -0.048 0.000 1.636 48 R HN 0.539 nan 8.270 nan 0.000 0.392 49 F N 1.732 121.689 119.950 0.012 0.000 2.650 49 F HA 0.318 4.845 4.527 0.000 0.000 0.310 49 F C 0.721 176.526 175.800 0.008 0.000 1.112 49 F CA -1.192 56.814 58.000 0.009 0.000 0.986 49 F CB 1.624 40.630 39.000 0.009 0.000 1.285 49 F HN -0.099 nan 8.300 nan 0.000 0.440 50 V N 2.590 122.571 119.914 0.111 0.000 3.099 50 V HA -0.143 3.977 4.120 0.000 0.000 0.283 50 V C -0.379 175.709 176.094 -0.010 0.000 1.363 50 V CA 0.968 63.263 62.300 -0.009 0.000 1.422 50 V CB 0.411 32.162 31.823 -0.119 0.000 0.944 50 V HN 0.751 nan 8.190 nan 0.000 0.527 51 D N -0.918 119.480 120.400 -0.005 0.000 2.792 51 D HA 0.501 5.141 4.640 0.000 0.000 0.335 51 D C -0.126 176.171 176.300 -0.005 0.000 1.353 51 D CA 0.538 54.537 54.000 -0.002 0.000 0.839 51 D CB 1.333 42.145 40.800 0.020 0.000 1.396 51 D HN 0.906 nan 8.370 nan 0.000 0.479 52 T N 0.246 114.799 114.554 -0.002 0.000 0.555 52 T HA -0.126 4.224 4.350 0.000 0.000 0.772 52 T C -0.443 174.253 174.700 -0.008 0.000 0.991 52 T CA 1.278 63.377 62.100 -0.003 0.000 4.066 52 T CB -0.995 67.875 68.868 0.002 0.000 2.298 52 T HN 0.840 nan 8.240 nan 0.000 0.398 53 E N -1.099 119.097 120.200 -0.006 0.000 8.710 53 E HA -0.051 4.299 4.350 0.000 0.000 0.468 53 E C 1.049 177.643 176.600 -0.010 0.000 1.162 53 E CA 1.504 57.900 56.400 -0.007 0.000 2.026 53 E CB -1.264 28.431 29.700 -0.010 0.000 1.008 53 E HN 1.188 nan 8.360 nan 0.000 0.263 54 G N 1.954 110.749 108.800 -0.009 0.000 2.626 54 G HA2 -0.407 3.553 3.960 0.000 0.000 0.224 54 G HA3 -0.407 3.553 3.960 0.000 0.000 0.224 54 G C 1.232 176.124 174.900 -0.012 0.000 1.095 54 G CA 2.258 47.353 45.100 -0.009 0.000 0.738 54 G HN 0.831 nan 8.290 nan 0.000 0.600 55 R N -1.671 118.819 120.500 -0.017 0.000 3.594 55 R HA -0.288 4.052 4.340 0.000 0.000 0.317 55 R C 1.793 178.080 176.300 -0.021 0.000 0.681 55 R CA 2.506 58.594 56.100 -0.021 0.000 1.656 55 R CB -1.893 28.396 30.300 -0.019 0.000 1.720 55 R HN 0.864 nan 8.270 nan 0.000 0.480 56 V N 1.230 121.135 119.914 -0.016 0.000 2.222 56 V HA -0.123 3.997 4.120 0.000 0.000 0.240 56 V C 1.717 177.802 176.094 -0.015 0.000 1.040 56 V CA 2.630 64.921 62.300 -0.014 0.000 0.988 56 V CB -0.236 31.580 31.823 -0.011 0.000 0.633 56 V HN 0.583 nan 8.190 nan 0.000 0.452 57 E N -0.226 119.967 120.200 -0.013 0.000 2.538 57 E HA 0.434 4.784 4.350 0.000 0.000 0.207 57 E C 0.399 176.991 176.600 -0.014 0.000 1.002 57 E CA 0.486 56.879 56.400 -0.013 0.000 0.952 57 E CB 0.706 30.400 29.700 -0.010 0.000 1.031 57 E HN 0.674 nan 8.360 nan 0.000 0.476 58 R N 0.000 120.491 120.500 -0.015 0.000 0.000 58 R HA 0.000 4.340 4.340 0.000 0.000 0.000 58 R CA 0.000 nan 56.100 nan 0.000 0.000 58 R CB 0.000 nan 30.300 nan 0.000 0.000 58 R HN 0.000 nan 8.270 nan 0.000 0.000